WebMO Job Summary
557191: C7H7Cl benzyl chloride in DMSO Cs, Optimize + Vib Freq - Gaussian
Raw Output
Save Notes
Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) OPT FREQ SCRF=(PCM,Solvent=dimethylsulfoxide) Geom=Connectivity
Stoichiometry
C
7
H
7
Cl
Symmetry
CS
Basis
6-31G(d)
RB3LYP Energy
-731.165716288 Hartree
ZPE
0.120141 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-731.038654 Hartree
Enthalpy
-731.037710 Hartree
Free Energy
-731.078065 Hartree
C
v
25.767 cal/mol-K
Entropy
84.935 cal/mol-K
Dipole Moment
3.1250 Debye
Server
batch (570254)
CPU time
820.4 sec
Geometry Sequence Energies
Step
Energy
0
-731.165716288
1
-731.165716288
2
-731.165716288
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
4.15515
0.13860088502
b
0.97107
0.03239140859
c
0.87177
0.02907911713
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A"
51.2482
2.4211
2
A'
109.5372
2.6552
3
A'
270.1550
6.9777
4
A"
332.5780
1.8197
5
A"
415.7062
0.0018
6
A'
476.6198
4.1806
7
A'
559.7415
52.1361
8
A"
633.6678
0.1466
9
A'
637.5374
141.9147
10
A'
711.7066
50.0747
11
A'
783.9263
11.5423
12
A'
825.1021
15.6065
13
A"
862.5510
0.0096
14
A"
922.9967
0.0067
15
A'
939.4320
1.2238
16
A"
978.0840
0.0112
17
A'
1008.2731
0.0498
18
A'
1016.9478
0.6233
19
A'
1055.5692
2.1390
20
A"
1110.9314
8.1601
21
A"
1181.5025
0.0014
22
A"
1189.2964
0.0080
23
A'
1210.1528
0.5290
24
A'
1240.3092
22.1836
25
A'
1305.8621
90.7871
26
A"
1358.2773
0.8928
27
A"
1370.0762
0.9284
28
A"
1500.9551
11.2714
29
A'
1508.9455
2.5717
30
A'
1544.4849
4.9128
31
A"
1641.4744
0.5269
32
A'
1660.0395
1.5234
33
A'
3131.1804
18.1816
34
A'
3186.5271
6.7986
35
A"
3188.4906
4.1680
36
A"
3196.6321
5.8330
37
A'
3197.0746
15.9071
38
A"
3206.2112
53.6888
39
A'
3215.8929
23.9261
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
BETTER TO HUNT IN FIELDS, FOR HEALTH UNBOUGHT THAN FEE THE DOCTOR FOR A NAUSEOUS DRAUGHT. THE WISE, FOR CURE, ON EXERCISE DEPEND; GOD NEVER MADE HIS WORK FOR MAN TO MEND. -- JOHN DRYDEN (1631-1700)